There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Gold nanoparticles have been used in biomedical applications since their first colloidal syntheses more than three centuries ago. However, over the past two decades, their beautiful colors and unique electronic properties have also attracted tremendous attention due to their historical applications in art and ancient medicine and current applications in enhanced optoelectronics and photovoltaics. In spite of their modest alchemical beginnings, gold nanoparticles exhibit physical properties that are truly different from both small molecules and bulk materials, as well as from other nanoscale particles. Their unique combination of properties is just beginning to be fully realized in range of medical diagnostic and therapeutic applications. This critical review will provide insights into the design, synthesis, functionalization, and applications of these artificial molecules in biomedicine and discuss their tailored interactions with biological systems to achieve improved patient health. Further, we provide a survey of the rapidly expanding body of literature on this topic and argue that gold nanotechnology-enabled biomedicine is not simply an act of ‘gilding the (nanomedicinal) lily’, but that a new ‘Golden Age’ of biomedical nanotechnology is truly upon us. Moving forward, the most challenging nanoscience ahead of us will be to find new chemical and physical methods of functionalizing gold nanoparticles with compounds that can promote efficient binding, clearance, and biocompatibility and to assess their safety to other biological systems and their long-term term effects on human health and reproduction (472 references).

The golden age: gold nanoparticles for biomedicine

Molecular self-assembly is the spontaneous association of molecules under equilibrium conditions into stable, structurally well-defined aggregates joined by noncovalent bonds. Molecular self-assembly is ubiquitous in biological systems and underlies the formation of a wide variety of complex biological structures. Understanding self-assembly and the associated noncovalent interactions that connect complementary interacting molecular surfaces in biological aggregates is a central concern in structural biochemistry. Self-assembly is also emerging as a new strategy in chemical synthesis, with the potential of generating nonbiological structures with dimensions of 1 to 10(2) nanometers (with molecular weights of 10(4) to 10(10) daltons). Structures in the upper part of this range of sizes are presently inaccessible through chemical synthesis, and the ability to prepare them would open a route to structures comparable in size (and perhaps complementary in function) to those that can be prepared by microlithography and other techniques of microfabrication.

Molecular self-assembly and nanochemistry: A chemical strategy for the synthesis of nanostructures

The discovery of the enhancement of Raman scattering by molecules adsorbed on nanostructured metal surfaces is a landmark in the history of spectroscopic and analytical techniques. Significant experimental and theoretical effort has been directed toward understanding the surface-enhanced Raman scattering (SERS) effect and demonstrating its potential in various types of ultrasensitive sensing applications in a wide variety of fields. In the 45 years since its discovery, SERS has blossomed into a rich area of research and technology, but additional efforts are still needed before it can be routinely used analytically and in commercial products. In this Review, prominent authors from around the world joined together to summarize the state of the art in understanding and using SERS and to predict what can be expected in the near future in terms of research, applications, and technological development. This Review is dedicated to SERS pioneer and our coauthor, the late Prof. Richard Van Duyne, whom we lost during the preparation of this article.

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Present and Future of Surface-Enhanced Raman Scattering

https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.201808419

Cover Picture: MicroRNA‐Directed Intracellular Self‐Assembly of Chiral Nanorod Dimers (Angew. Chem. Int. Ed. 33/2018)

In this study, manganese-based multiply hierarchical chiral supraparticles (SPs), with an anisotropy factor (g-factor) of 0.102 and circular dichroism (CD) intensity of 260 mdeg at 530 nm, are successfully synthesized with polar-solvent-mediated strategies. Notably, the g-factor of the SPs is further enhanced to 0.121 by the addition of an external chiral solvent, generating a chiral biased environment, which increases their CD intensity to 320 mdeg at 500 nm. The mechanism underlying the different chirality is proposed to be a difference in the angle of tilt of ±33° between the two enantiomers of the chiral SPs, which involves a difference of ±7° between the orientation of individual nanoplatelets. Chiral solvents induce the angle between adjacent nanoplatelets to get smaller than the original structure that leads to their higher anisotropic value. These findings potentially provide a practical method for the construction of complex chiral superstructures and the regulation of chiroptical activity.

Chiral-Solvent-Mediated Manganese-Based Hierarchical Supraparticles with Chiroptical Activity.

Chlorpheniramine (CPM) is an illegal additive found in herbal teas and health foods, and its excessive intake can cause health problems. In this study, a CPM monoclonal antibody (mAb) was developed based on a new type of hapten. The mAb was found to belong to the IgG2b subclass and showed high sensitivity and specificity when used in ELISA, with a half-maximal inhibitory concentration (IC50) of 0.98 ng mL−1 and cross-reactivity (CR) values below 1.8% when compared to antiallergic drugs. Based on the mAb produced, a fluorescent microsphere-based immunochromatographic strip assay (FM-ICS) and a gold nanoparticle-based immunochromatographic strip assay (GNP-ICS) were developed for the rapid and sensitive detection of CPM in herbal tea samples. Under optimal conditions, the cut-off values for the FM-ICS and GNP-ICS were 10 ng mL−1 and 100 ng mL−1, respectively, in herbal tea samples. The FM-ICS exhibited a higher sensitivity than GNP-ICS, but both could produce results within 15 min. In addition, a variety of high-throughput rapid immunoassay formats could be implemented based on this mAb for use as a convenient and reliable tool for the determination of CPM exposure in foods and the environment.

A fluorescence based immunochromatographic sensor for monitoring chlorpheniramine and its comparison with a gold nanoparticle-based lateral-flow strip

Abstract Context Yiqi Huoxue Tongluo recipe (YHTR) is a traditional Chinese medicine for the treatment of chronic kidney disease, but its exact mechanism is not clear. Objectives To monitor the potential improvement of renal mitochondrial function in unilateral ureteral obstruction (UUO) rats by regulating NR4A1 using the YHTR. Materials and methods Wistar rats were randomly divided into four groups: sham, UUO (left ureteral ligation for 14 days), eplerenone (EPL) (UUO + EPL), and YHTR (UUO + YHTR). UUO rats were established and intragastrically administered EPL (100 mg/day/kg) or YHTR (11.7 g/day/kg) for 14 days. The expression of related proteins in kidneys was detected by immunohistochemistry, western blot, RT-PCR, and chemical colorimetric assay, respectively. Results In vivo, YHTR treatment reduced the levels of BUN and Scr (by 17.9% and 23.5%) in UUO rats. Moreover, YHTR improved the renal mitochondrial function via increasing key enzymes of the tricarboxylic acid (TCA) cycle (p < 0.05) and activity of the mitochondrial complex (I–V) (by 30.8%, 29.1%, 19.7%, 35.9%, and 22.4%) in UUO rats. Compared with the UUO group, the expression of NR4A1 and Bcl-2 were significantly increased (p < 0.05), the expression of caspase-3 and caspase-9 were significantly decreased (p < 0.05) in the YHTR group. YHTR could upregulate key enzymes of the TCA cycle via promoting NR4A1 expression in HK2 cells, leading to inhibition of TGF-β1 induced cell apoptosis. Conclusions YHTR significantly improved the development of CKD; this study may provide new ideas for the pathogenesis of CKD and new strategies for the development of new drugs against CKD.

Yiqi Huoxue Tongluo recipe regulates NR4A1 to improve renal mitochondrial function in unilateral ureteral obstruction (UUO) rats

Imidacloprid (IMP) is toxic and a potential carcinogen that is most widely used as an insecticide for pest control and seed treatment. It is important to produce a rapid and sensitive assay for on-site monitoring. We have developed a novel lateral flow assay (LFA) using a sensitive monoclonal antibody (mAb) for monitoring IMP residues on fruits and vegetables. The 50% inhibition concentration result that was found when using the ELISA method was 0.247 ng mL−1, with the cut-off limits using the LFA method the result was 10 ng mL−1 (0.01 M PBS), and in the samples it was 20 ng mL−1 (with a recovery rate of 96–104.7% for Chinese cabbage, cowpea, apple, and pear samples, respectively). All of the results can be determined within seven minutes. The proposed LFA method is a valid, quick, and stable assay for the on-site detection of IMP in large numbers of samples.

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Chuanlai Xu

Papers

Cover Picture: MicroRNA‐Directed Intracellular Self‐Assembly of Chiral Nanorod Dimers (Angew. Chem. Int. Ed. 33/2018)

Chiral-Solvent-Mediated Manganese-Based Hierarchical Supraparticles with Chiroptical Activity.

A fluorescence based immunochromatographic sensor for monitoring chlorpheniramine and its comparison with a gold nanoparticle-based lateral-flow strip

Yiqi Huoxue Tongluo recipe regulates NR4A1 to improve renal mitochondrial function in unilateral ureteral obstruction (UUO) rats

A Rapid Immunochromatographic Method Based on Gold Nanoparticles for the Determination of Imidacloprid on Fruits and Vegetables